6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene

C50H30N10O2 — CID 122694695

IUPAC6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
SMILESCc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1
InChIInChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3
InChIKeyUTVKJGGGAKHSHR-UHFFFAOYSA-N
MW802.86 g/mol
LogP11.35
Rot. Bonds

About 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene

6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene (PubChem CID 122694695) has the molecular formula C50H30N10O2 and a molecular weight of 802.86 g/mol. Its IUPAC name is 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene.

Molecular Properties

Compound Name6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
PubChem CID122694695
Molecular FormulaC50H30N10O2
Molecular Weight802.86 g/mol
Exact Mass802.26
IUPAC Name6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene
SMILESCc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1
InChIInChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3
InChIKeyUTVKJGGGAKHSHR-UHFFFAOYSA-N
XLogP11.35
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.86
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene with MolForge

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Related Compounds

2-[5-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525586
2-[5-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155531970
2-[5-[[4-Methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553981
US11878965, Example 138
CID 167416895
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;9-[4-isocyano-5-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 160010463
7-[4-Amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]-1,3-benzoxazol-4-amine
CID 170782352
methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53241069
methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53241171
methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70937354

Frequently Asked Questions

What is the IUPAC name of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The IUPAC name of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene (CID 122694695) is 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene.
What is the SMILES notation for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The canonical SMILES for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene is Cc1cc2ncn3c2c2nc(oc12)-n1ccc2ccc4ccn(c4c21)-c1nc2c(o1)c(C)cc1ncn(c12)-c1ccc(cc1)-n1ccc2ccc4ccn(c4c21)-c1ccc-3cc1.
What is the InChIKey of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
The InChIKey is UTVKJGGGAKHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N10O2/c1-27-23-37-45-39-47(27)61-49(53-39)57-21-17-31-5-6-32-18-22-58(44(32)43(31)57)50-54-40-46-38(24-28(2)48(40)62-50)52-26-60(46)36-13-9-34(10-14-36)56-20-16-30-4-3-29-15-19-55(41(29)42(30)56)33-7-11-35(12-8-33)59(45)25-51-37/h3-26H,1-2H3.
What are the key properties of 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene?
6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene has a molecular weight of 802.86 g/mol, XLogP of 11.35, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,35-dimethyl-51,60-dioxa-1,3,9,11,16,25,30,32,38,40-decazapentadecacyclo[38.8.2.212,15.219,22.226,29.12,5.14,8.130,33.136,39.016,20.021,25.043,50.046,49.011,59.037,52]hexaconta-2,4,6,8(59),9,12,14,17,19,21,23,26(54),27,29(53),31,33(52),34,36,38,41,43(50),44,46(49),47,55,57-hexacosaene is sourced from PubChem (CID 122694695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).